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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
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You are here: Home > Ions > Energy > Calculated Ionization Energy OR Calculated > Energy > Ion > Calculated Ionization Energy |
Cation | Neutral | Difference | Vertical | Difference | |||||||
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Units | Electronic Energy | VZPE | Total | Electronic Energy | VZPE | Total | Electronic Energy | VZPE | Total | Electronic Energy | Total |
Hartrees | -94.3122426 | -94.6711385 | 0.3588959 | 0.0000000 | 94.6711385 | ||||||
cm-1 | 7909.0 | 8711.5 | -802.5 | ||||||||
eV | -2566.367 | 0.981 | -2565.386 | -2576.133 | 1.080 | -2575.053 | 9.766 | -0.099 | 9.667 | 0.000 | 2576.133 |